N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine

C14H25BrN4S — CID 106444980

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1CSCCN1C
InChIInChI=1S/C14H25BrN4S/c1-5-16-13(12-9-20-7-6-18(12)4)14-11(15)8-17-19(14)10(2)3/h8,10,12-13,16H,5-7,9H2,1-4H3
InChIKeyNLXKOSSNQCSQDV-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.92
Rot. Bonds5

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine (PubChem CID 106444980) has the molecular formula C14H25BrN4S and a molecular weight of 361.35 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
PubChem CID106444980
Molecular FormulaC14H25BrN4S
Molecular Weight361.35 g/mol
Exact Mass360.10
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1CSCCN1C
InChIInChI=1S/C14H25BrN4S/c1-5-16-13(12-9-20-7-6-18(12)4)14-11(15)8-17-19(14)10(2)3/h8,10,12-13,16H,5-7,9H2,1-4H3
InChIKeyNLXKOSSNQCSQDV-UHFFFAOYSA-N
XLogP2.92
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 114657756
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 114658168
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444831
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105042331
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 114649226
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114660353
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
N-[(3-fluoro-5-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106445193
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106445253
N-[(4-methylthiomorpholin-3-yl)-quinolin-3-ylmethyl]ethanamine
CID 106445061
2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 106444624

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine (CID 106444980) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1C(C)C)C1CSCCN1C.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
The InChIKey is NLXKOSSNQCSQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4S/c1-5-16-13(12-9-20-7-6-18(12)4)14-11(15)8-17-19(14)10(2)3/h8,10,12-13,16H,5-7,9H2,1-4H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine has a molecular weight of 361.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine is sourced from PubChem (CID 106444980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).